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Cs4Rb3F8

Alexandria ALEX

Alex-ID: agm005698983 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Rb3F8
Alex-ID
agm005698983
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.60
ų
Cell a
8.4560
Å
Cell b
8.4560
Å
Cell c
8.4756
Å
α angle
59.75
°
β angle
59.75
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Rb3F8
Cs
4.00 · 26.7%
Rb
3.00 · 20.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-2.7132
eV/atom
Corrected total energy
-58.3902
eV
Raw total energy
-58.3902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.1029
Total magnetisation
0.5315
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

CsF3 RbF CsF

Computed at

2023-07-03 13:03:14.576051

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698983).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005698983
data_agm005698983
_cell_length_a     8.45603
_cell_length_b     8.45603
_cell_length_c     8.47562
_cell_angle_alpha  59.74815
_cell_angle_beta   59.74815
_cell_angle_gamma  90.16942
_cell_volume       424.60215
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  F1 F 0.24134 0.24134 0.52785 1.00000
  F2 F 0.76503 0.23497 0.00000 1.00000
  F3 F 0.24062 0.24062 0.98776 1.00000
  F4 F 0.74499 0.25501 0.50000 1.00000
  F5 F 0.25501 0.74499 0.50000 1.00000
  F6 F 0.75938 0.75938 0.01224 1.00000
  F7 F 0.23497 0.76503 0.00000 1.00000
  F8 F 0.75866 0.75866 0.47215 1.00000
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